bis([3-(1H-pyrazol-1-yl)phenyl]methanamine); sulfuric acid

• ChemBase ID: 144081
• Molecular Formular: C20H24N6O4S
• Molecular Mass: 444.50736
• Monoisotopic Mass: 444.15797428
• SMILES: c1cc(cc(c1)n1cccn1)CN.c1cc(cc(c1)n1cccn1)CN.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.NCc1cccc(c1)n1cccn1.NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/2C10H11N3.H2O4S/c2*11-8-9-3-1-4-10(7-9)13-6-2-5-12-13;1-5(2,3)4/h2*1-7H,8,11H2;(H2,1,2,3,4)
• InChIKey: BIVXPRJZKGCGQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis([3-(1H-pyrazol-1-yl)phenyl]methanamine); sulfuric acid
• IUPAC Traditional name: bis([3-(pyrazol-1-yl)phenyl]methanamine); sulfuric acid
• Synonyms: 1-[3-(1H-Pyrazol-1-yl)phenyl]methanamine hemisulfate

Database IDs

• MDL Number: MFCD16556301
• PubChem SID: 162238298
• PubChem CID: 50997782

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.804896
• LogD (pH = 7.4): -0.880158
• Log P: 1.1848328
• Molar Refractivity: 52.8931 cm^3
• Polarizability: 20.806452 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C20H24N6O4S

DETAILS

Sigma Aldrich - CBR00956

Other Notes
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